Overview

Computer-aided drug design has transformed the way modern medicines are discovered. By integrating chemistry, biology and computational science, it enables researchers to understand molecular interactions, predict biological activity and design safer, more effective therapeutic agents. Computer Aided Drug Design presents these concepts in a clear, structured and student-friendly manner, making complex computational principles accessible to pharmacy learners. The book systematically covers the core foundations of the field, including quantitative structure-activity relationships (QSAR), molecular modeling, molecular mechanics and force fields, docking and scoring functions, pharmacophore modeling, virtual screening, drug-likeness and ADMET prediction, chemoinformatics databases, energy minimization, conformational analysis and the role of quantum mechanics in drug design. A distinctive strength of this text is its emphasis on high-quality scientific illustrations and carefully designed infographics that visually explain complex concepts. Each chapter follows an exam-oriented and concept-driven approach, enabling students to understand the subject deeply while also preparing effectively for university examinations. Designed for B.Pharm, M.Pharm, M.Sc and research students, this book serves as a reliable guide for mastering the principles and applications of computer-aided drug design in modern pharmaceutical research.

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